REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bys_1_B DATA FIRST_RESID 0 DATA SEQUENCE LHSQANLMRL KSDLFNRXXX YPGPTKDDPL TVTLGFTLQD IVKADSSTNE DATA SEQUENCE VDLVYYEQQR WKLNSLMWDP NEYGNITDFR TSAADIWTPD ITAYSSTRPV DATA SEQUENCE QVLSPQIAVV THDGSVMFIP AQRLSFMcDP TGVDSEEGAT cAVKFGSWVY DATA SEQUENCE SGFEIDLKTD TDQVDLSSYY ASSKYEILSA TQTRQVQHYS CCPEPYIDVN DATA SEQUENCE LVVKFRERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.953 176.870 0.138 0.000 1.165 0 L CA 0.000 54.885 54.840 0.075 0.000 0.813 0 L CB 0.000 42.102 42.059 0.072 0.000 0.961 1 H N 0.058 119.122 119.070 -0.010 0.000 2.394 1 H HA -0.166 4.384 4.556 -0.010 0.000 0.297 1 H C 1.966 177.288 175.328 -0.011 0.000 1.113 1 H CA 1.786 57.827 56.048 -0.011 0.000 1.277 1 H CB 0.203 29.959 29.762 -0.009 0.000 1.370 1 H HN 0.583 nan 8.280 nan 0.000 0.506 2 S N 0.746 116.521 115.700 0.124 0.000 2.383 2 S HA -0.228 4.237 4.470 -0.010 0.000 0.229 2 S C 1.953 176.567 174.600 0.022 0.000 1.030 2 S CA 1.364 59.602 58.200 0.062 0.000 1.002 2 S CB -0.278 62.952 63.200 0.049 0.000 0.829 2 S HN 0.500 nan 8.310 nan 0.000 0.467 3 Q N 1.013 120.822 119.800 0.016 0.000 2.123 3 Q HA 0.222 4.556 4.340 -0.010 0.000 0.199 3 Q C 2.420 178.395 176.000 -0.042 0.000 0.966 3 Q CA 1.217 57.011 55.803 -0.015 0.000 0.845 3 Q CB -0.394 28.340 28.738 -0.007 0.000 0.907 3 Q HN 0.782 nan 8.270 nan 0.000 0.439 4 A N 0.618 123.416 122.820 -0.037 0.000 2.169 4 A HA -0.056 4.258 4.320 -0.010 0.000 0.212 4 A C 1.483 179.024 177.584 -0.071 0.000 1.153 4 A CA 0.560 52.558 52.037 -0.066 0.000 0.756 4 A CB -0.039 18.911 19.000 -0.083 0.000 0.813 4 A HN 0.217 nan 8.150 nan 0.000 0.471 5 N N -0.173 118.498 118.700 -0.048 0.000 2.250 5 N HA -0.068 4.666 4.740 -0.010 0.000 0.181 5 N C 1.548 177.017 175.510 -0.068 0.000 1.017 5 N CA 0.971 54.009 53.050 -0.019 0.000 0.866 5 N CB -0.327 38.173 38.487 0.022 0.000 0.985 5 N HN 0.405 nan 8.380 nan 0.000 0.429 6 L N 1.133 122.283 121.223 -0.121 0.000 2.027 6 L HA 0.106 4.440 4.340 -0.010 0.000 0.206 6 L C 1.937 178.607 176.870 -0.334 0.000 1.074 6 L CA 1.468 56.159 54.840 -0.248 0.000 0.745 6 L CB -0.647 41.298 42.059 -0.190 0.000 0.898 6 L HN 0.076 nan 8.230 nan 0.000 0.433 7 M N -1.260 118.207 119.600 -0.221 0.000 2.557 7 M HA -0.118 4.356 4.480 -0.010 0.000 0.259 7 M C 2.176 178.359 176.300 -0.194 0.000 1.086 7 M CA 0.928 56.102 55.300 -0.209 0.000 1.096 7 M CB -0.156 32.367 32.600 -0.127 0.000 1.424 7 M HN 0.204 nan 8.290 nan 0.000 0.488 8 R N 0.329 120.733 120.500 -0.160 0.000 2.161 8 R HA -0.064 4.270 4.340 -0.010 0.000 0.213 8 R C 1.957 178.167 176.300 -0.151 0.000 1.055 8 R CA 0.688 56.731 56.100 -0.096 0.000 0.996 8 R CB 0.118 30.413 30.300 -0.009 0.000 0.901 8 R HN 0.285 nan 8.270 nan 0.000 0.456 9 L N 0.975 121.980 121.223 -0.365 0.000 2.034 9 L HA 0.029 4.363 4.340 -0.010 0.000 0.203 9 L C 1.728 178.100 176.870 -0.830 0.000 1.074 9 L CA 1.784 56.144 54.840 -0.801 0.000 0.748 9 L CB -0.359 41.000 42.059 -1.166 0.000 0.905 9 L HN -0.086 nan 8.230 nan 0.000 0.439 10 K N -0.659 119.200 120.400 -0.902 0.000 2.074 10 K HA -0.202 4.113 4.320 -0.010 0.000 0.209 10 K C 2.368 178.542 176.600 -0.711 0.000 1.048 10 K CA 1.718 57.361 56.287 -1.073 0.000 0.926 10 K CB -0.403 31.622 32.500 -0.791 0.000 0.713 10 K HN 0.446 nan 8.250 nan 0.000 0.444 11 S N 0.961 116.436 115.700 -0.374 0.000 2.356 11 S HA -0.170 4.294 4.470 -0.010 0.000 0.223 11 S C 1.374 175.880 174.600 -0.157 0.000 1.032 11 S CA 1.750 59.845 58.200 -0.175 0.000 1.005 11 S CB -0.242 62.892 63.200 -0.110 0.000 0.867 11 S HN 0.213 nan 8.310 nan 0.000 0.449 12 D N 0.965 121.246 120.400 -0.199 0.000 2.178 12 D HA 0.026 4.661 4.640 -0.010 0.000 0.202 12 D C 1.856 178.080 176.300 -0.126 0.000 0.974 12 D CA 0.732 54.663 54.000 -0.115 0.000 0.841 12 D CB -0.188 40.583 40.800 -0.048 0.000 0.953 12 D HN 0.397 nan 8.370 nan 0.000 0.478 13 L N -1.053 119.995 121.223 -0.291 0.000 2.095 13 L HA 0.010 4.344 4.340 -0.010 0.000 0.204 13 L C 2.057 178.951 176.870 0.041 0.000 1.080 13 L CA 0.739 55.462 54.840 -0.197 0.000 0.759 13 L CB -0.292 41.529 42.059 -0.395 0.000 0.914 13 L HN 0.050 nan 8.230 nan 0.000 0.439 14 F N -0.121 119.821 119.950 -0.012 0.000 2.148 14 F HA -0.031 4.492 4.527 -0.007 0.000 0.285 14 F C 2.248 178.059 175.800 0.017 0.000 1.092 14 F CA 0.189 58.199 58.000 0.015 0.000 1.218 14 F CB -0.352 38.644 39.000 -0.007 0.000 1.059 14 F HN 0.001 nan 8.300 nan 0.000 0.490 15 N N 0.202 119.021 118.700 0.198 0.000 2.334 15 N HA -0.147 4.587 4.740 -0.010 0.000 0.187 15 N C 0.237 175.803 175.510 0.093 0.000 1.016 15 N CA 0.931 54.048 53.050 0.112 0.000 0.879 15 N CB -0.115 38.409 38.487 0.062 0.000 0.965 15 N HN 0.356 nan 8.380 nan 0.000 0.438 21 P HA 0.380 nan 4.420 nan 0.000 0.256 21 P C 0.501 177.473 177.300 -0.547 0.000 1.335 21 P CA 1.193 64.083 63.100 -0.350 0.000 0.808 21 P CB 0.003 31.584 31.700 -0.197 0.000 1.305 22 G N 1.572 109.542 108.800 -1.384 0.000 2.756 22 G HA2 -0.104 3.850 3.960 -0.010 0.000 0.678 22 G HA3 -0.104 3.850 3.960 -0.010 0.000 0.678 22 G C -3.170 171.052 174.900 -1.130 0.000 1.349 22 G CA -0.817 43.454 45.100 -1.380 0.000 0.847 22 G HN 0.162 nan 8.290 nan 0.000 0.548 23 P HA 0.473 nan 4.420 nan 0.000 0.274 23 P C 0.328 177.492 177.300 -0.226 0.000 1.237 23 P CA 0.586 63.425 63.100 -0.435 0.000 0.793 23 P CB 1.284 32.710 31.700 -0.457 0.000 0.977 24 T N -3.095 111.396 114.554 -0.105 0.000 2.864 24 T HA 0.328 4.672 4.350 -0.010 0.000 0.289 24 T C 1.029 175.737 174.700 0.013 0.000 1.082 24 T CA -0.844 61.246 62.100 -0.016 0.000 1.009 24 T CB 1.607 70.464 68.868 -0.019 0.000 1.234 24 T HN 0.303 nan 8.240 nan 0.000 0.526 25 K N -0.147 120.275 120.400 0.036 0.000 2.209 25 K HA -0.125 4.189 4.320 -0.010 0.000 0.204 25 K C 0.989 177.611 176.600 0.038 0.000 1.048 25 K CA 1.655 57.975 56.287 0.055 0.000 0.940 25 K CB -0.213 32.293 32.500 0.009 0.000 0.729 25 K HN 0.551 nan 8.250 nan 0.000 0.451 26 D N 0.249 120.658 120.400 0.015 0.000 2.277 26 D HA -0.076 4.558 4.640 -0.010 0.000 0.208 26 D C -0.075 176.231 176.300 0.011 0.000 0.962 26 D CA 0.949 54.956 54.000 0.012 0.000 0.865 26 D CB 0.157 40.960 40.800 0.004 0.000 0.939 26 D HN 0.158 nan 8.370 nan 0.000 0.510 27 D N 0.318 120.720 120.400 0.004 0.000 2.613 27 D HA 0.200 4.834 4.640 -0.010 0.000 0.312 27 D C -2.646 173.644 176.300 -0.018 0.000 1.202 27 D CA -1.754 52.246 54.000 0.001 0.000 0.825 27 D CB 1.415 42.221 40.800 0.009 0.000 1.113 27 D HN -0.083 nan 8.370 nan 0.000 0.502 28 P HA 0.347 nan 4.420 nan 0.000 0.276 28 P C -1.077 176.202 177.300 -0.035 0.000 1.244 28 P CA -0.792 62.297 63.100 -0.019 0.000 0.801 28 P CB 1.223 32.930 31.700 0.012 0.000 1.006 29 L N 1.326 122.516 121.223 -0.054 0.000 2.388 29 L HA 0.611 4.945 4.340 -0.010 0.000 0.264 29 L C -0.873 175.997 176.870 -0.000 0.000 0.998 29 L CA -0.076 54.742 54.840 -0.037 0.000 0.817 29 L CB 2.135 44.136 42.059 -0.098 0.000 1.338 29 L HN 0.270 nan 8.230 nan 0.000 0.414 30 T N 3.292 117.872 114.554 0.043 0.000 2.792 30 T HA 0.638 4.982 4.350 -0.010 0.000 0.280 30 T C -0.934 173.840 174.700 0.124 0.000 0.990 30 T CA -0.404 61.731 62.100 0.060 0.000 0.960 30 T CB 1.437 70.330 68.868 0.041 0.000 0.939 30 T HN 0.326 nan 8.240 nan 0.000 0.439 31 V N 3.869 123.859 119.914 0.127 0.000 2.384 31 V HA 0.396 4.510 4.120 -0.010 0.000 0.287 31 V C 0.429 176.606 176.094 0.137 0.000 1.020 31 V CA -0.793 61.618 62.300 0.185 0.000 0.850 31 V CB 1.566 33.482 31.823 0.155 0.000 0.987 31 V HN 0.964 nan 8.190 nan 0.000 0.436 32 T N 7.020 121.658 114.554 0.140 0.000 2.817 32 T HA 0.640 4.984 4.350 -0.010 0.000 0.293 32 T C -0.248 174.487 174.700 0.058 0.000 0.964 32 T CA -0.143 62.006 62.100 0.081 0.000 1.085 32 T CB 0.563 69.465 68.868 0.057 0.000 0.921 32 T HN 0.348 nan 8.240 nan 0.000 0.502 33 L N 2.140 123.372 121.223 0.016 0.000 2.354 33 L HA 0.864 5.199 4.340 -0.010 0.000 0.269 33 L C 0.418 177.212 176.870 -0.127 0.000 1.005 33 L CA -0.892 53.895 54.840 -0.087 0.000 0.819 33 L CB 2.280 44.305 42.059 -0.057 0.000 1.311 33 L HN 0.833 nan 8.230 nan 0.000 0.423 34 G N 1.306 109.917 108.800 -0.315 0.000 2.768 34 G HA2 0.621 4.575 3.960 -0.010 0.000 0.297 34 G HA3 0.621 4.575 3.960 -0.010 0.000 0.297 34 G C -1.822 172.831 174.900 -0.411 0.000 1.430 34 G CA -0.349 44.624 45.100 -0.210 0.000 1.030 34 G HN 0.217 nan 8.290 nan 0.000 0.553 35 F N 0.630 120.511 119.950 -0.115 0.000 2.480 35 F HA 0.616 5.136 4.527 -0.012 0.000 0.329 35 F C 0.583 176.300 175.800 -0.138 0.000 1.091 35 F CA -0.602 57.305 58.000 -0.154 0.000 0.972 35 F CB 3.011 41.841 39.000 -0.284 0.000 1.150 35 F HN 0.241 nan 8.300 nan 0.000 0.467 36 T N 4.518 119.042 114.554 -0.050 0.000 2.893 36 T HA 0.291 4.636 4.350 -0.010 0.000 0.324 36 T C -0.771 173.834 174.700 -0.158 0.000 1.082 36 T CA -0.406 61.557 62.100 -0.229 0.000 0.983 36 T CB 0.444 68.894 68.868 -0.697 0.000 1.005 36 T HN 0.312 nan 8.240 nan 0.000 0.475 37 L N 4.167 125.398 121.223 0.012 0.000 2.369 37 L HA 0.282 4.616 4.340 -0.010 0.000 0.279 37 L C 1.238 178.216 176.870 0.180 0.000 1.108 37 L CA 0.563 55.486 54.840 0.137 0.000 0.852 37 L CB 0.530 42.684 42.059 0.158 0.000 1.169 37 L HN 0.611 nan 8.230 nan 0.000 0.452 38 Q N 2.017 121.867 119.800 0.084 0.000 2.297 38 Q HA 0.147 4.481 4.340 -0.010 0.000 0.203 38 Q C -0.356 175.512 176.000 -0.220 0.000 0.931 38 Q CA 0.594 56.383 55.803 -0.023 0.000 0.885 38 Q CB 0.586 29.304 28.738 -0.033 0.000 0.991 38 Q HN 0.708 nan 8.270 nan 0.000 0.498 39 D N -1.174 119.179 120.400 -0.079 0.000 2.745 39 D HA 0.266 4.900 4.640 -0.010 0.000 0.221 39 D C -1.697 174.695 176.300 0.153 0.000 1.237 39 D CA -0.411 53.490 54.000 -0.165 0.000 0.781 39 D CB 1.431 42.164 40.800 -0.112 0.000 1.575 39 D HN -0.075 nan 8.370 nan 0.000 0.482 40 I N 3.660 124.391 120.570 0.268 0.000 2.297 40 I HA 0.179 4.343 4.170 -0.010 0.000 0.291 40 I C 1.305 177.569 176.117 0.246 0.000 1.033 40 I CA -0.558 60.851 61.300 0.181 0.000 1.253 40 I CB 1.594 39.602 38.000 0.015 0.000 1.396 40 I HN 0.281 nan 8.210 nan 0.000 0.476 41 V N 5.103 125.115 119.914 0.163 0.000 2.446 41 V HA 0.002 4.116 4.120 -0.010 0.000 0.244 41 V C 0.698 176.930 176.094 0.230 0.000 1.039 41 V CA 1.171 63.569 62.300 0.164 0.000 1.045 41 V CB -0.373 31.505 31.823 0.092 0.000 0.681 41 V HN 0.743 nan 8.190 nan 0.000 0.459 42 K N -0.359 120.153 120.400 0.187 0.000 2.557 42 K HA 0.643 4.957 4.320 -0.010 0.000 0.261 42 K C -1.777 174.856 176.600 0.055 0.000 0.932 42 K CA -0.276 56.122 56.287 0.184 0.000 0.829 42 K CB 2.172 34.738 32.500 0.110 0.000 1.358 42 K HN 0.112 nan 8.250 nan 0.000 0.430 43 A N 2.860 125.732 122.820 0.087 0.000 2.335 43 A HA 0.402 4.716 4.320 -0.010 0.000 0.304 43 A C -1.619 175.995 177.584 0.049 0.000 1.118 43 A CA -0.604 51.428 52.037 -0.008 0.000 0.757 43 A CB 1.356 20.316 19.000 -0.066 0.000 1.188 43 A HN 0.672 nan 8.150 nan 0.000 0.460 44 D N 2.292 122.693 120.400 0.002 0.000 2.441 44 D HA 0.327 4.961 4.640 -0.010 0.000 0.231 44 D C 1.011 177.309 176.300 -0.004 0.000 1.073 44 D CA 0.197 54.203 54.000 0.010 0.000 0.850 44 D CB 1.375 42.173 40.800 -0.004 0.000 1.062 44 D HN 0.395 nan 8.370 nan 0.000 0.524 45 S N 1.106 116.814 115.700 0.012 0.000 2.575 45 S HA -0.060 4.404 4.470 -0.010 0.000 0.215 45 S C 1.568 176.168 174.600 -0.001 0.000 0.966 45 S CA 0.320 58.522 58.200 0.003 0.000 0.911 45 S CB -0.065 63.144 63.200 0.014 0.000 0.780 45 S HN 0.316 nan 8.310 nan 0.000 0.514 46 S N 1.539 117.240 115.700 0.001 0.000 2.478 46 S HA -0.011 4.453 4.470 -0.010 0.000 0.222 46 S C 1.643 176.238 174.600 -0.008 0.000 1.008 46 S CA 0.789 58.988 58.200 -0.001 0.000 0.928 46 S CB -0.601 62.600 63.200 0.003 0.000 0.781 46 S HN 0.710 nan 8.310 nan 0.000 0.518 47 T N -2.365 112.180 114.554 -0.014 0.000 3.004 47 T HA 0.280 4.624 4.350 -0.010 0.000 0.266 47 T C 0.078 174.756 174.700 -0.036 0.000 0.986 47 T CA -0.157 61.931 62.100 -0.022 0.000 0.902 47 T CB -0.410 68.445 68.868 -0.021 0.000 1.118 47 T HN 0.188 nan 8.240 nan 0.000 0.522 48 N N 2.273 120.948 118.700 -0.043 0.000 2.714 48 N HA -0.124 4.610 4.740 -0.010 0.000 0.253 48 N C -0.991 174.449 175.510 -0.117 0.000 1.024 48 N CA 0.860 53.869 53.050 -0.068 0.000 0.726 48 N CB -1.258 37.197 38.487 -0.054 0.000 0.908 48 N HN 0.768 nan 8.380 nan 0.000 0.542 49 E N -0.564 119.563 120.200 -0.122 0.000 2.222 49 E HA 0.637 4.981 4.350 -0.010 0.000 0.267 49 E C -0.512 175.961 176.600 -0.211 0.000 0.884 49 E CA -0.860 55.433 56.400 -0.177 0.000 0.764 49 E CB 2.330 31.972 29.700 -0.096 0.000 1.169 49 E HN -0.046 nan 8.360 nan 0.000 0.413 50 V N 2.598 122.283 119.914 -0.381 0.000 2.604 50 V HA 0.267 4.381 4.120 -0.010 0.000 0.305 50 V C -1.054 174.967 176.094 -0.122 0.000 1.043 50 V CA -0.914 61.200 62.300 -0.310 0.000 0.888 50 V CB 2.130 33.686 31.823 -0.446 0.000 0.995 50 V HN 0.632 nan 8.190 nan 0.000 0.429 51 D N 4.510 124.913 120.400 0.004 0.000 2.256 51 D HA 0.615 5.249 4.640 -0.010 0.000 0.240 51 D C -0.537 175.856 176.300 0.154 0.000 1.062 51 D CA -0.067 54.002 54.000 0.116 0.000 0.832 51 D CB 1.758 42.605 40.800 0.079 0.000 1.135 51 D HN 0.275 nan 8.370 nan 0.000 0.484 52 L N 1.132 122.506 121.223 0.252 0.000 2.334 52 L HA 0.626 4.960 4.340 -0.010 0.000 0.273 52 L C -0.381 176.639 176.870 0.250 0.000 1.013 52 L CA -1.257 53.739 54.840 0.260 0.000 0.816 52 L CB 1.894 44.142 42.059 0.314 0.000 1.278 52 L HN -0.015 nan 8.230 nan 0.000 0.431 53 V N 2.596 122.624 119.914 0.190 0.000 2.448 53 V HA 0.547 4.662 4.120 -0.010 0.000 0.295 53 V C -0.897 175.288 176.094 0.153 0.000 1.025 53 V CA -0.523 61.821 62.300 0.074 0.000 0.859 53 V CB 1.204 33.029 31.823 0.004 0.000 0.988 53 V HN 0.712 nan 8.190 nan 0.000 0.431 54 Y N 3.572 123.897 120.300 0.040 0.000 2.689 54 Y HA 0.817 5.363 4.550 -0.007 0.000 0.333 54 Y C -1.427 174.503 175.900 0.050 0.000 1.208 54 Y CA -2.021 56.075 58.100 -0.006 0.000 1.055 54 Y CB 1.442 39.926 38.460 0.040 0.000 1.304 54 Y HN 0.599 nan 8.280 nan 0.000 0.455 55 Y N -0.804 119.589 120.300 0.155 0.000 2.446 55 Y HA 0.700 5.243 4.550 -0.012 0.000 0.345 55 Y C -0.790 175.139 175.900 0.048 0.000 0.984 55 Y CA -1.621 56.493 58.100 0.022 0.000 1.058 55 Y CB 2.042 40.455 38.460 -0.078 0.000 1.220 55 Y HN 0.798 nan 8.280 nan 0.000 0.455 56 E N 3.256 123.508 120.200 0.087 0.000 2.114 56 E HA 0.165 4.509 4.350 -0.010 0.000 0.266 56 E C -1.196 175.262 176.600 -0.237 0.000 0.896 56 E CA -0.739 55.482 56.400 -0.299 0.000 0.750 56 E CB 1.078 30.603 29.700 -0.292 0.000 1.121 56 E HN 0.846 nan 8.360 nan 0.000 0.413 57 Q N 3.846 123.511 119.800 -0.226 0.000 2.288 57 Q HA 0.132 4.466 4.340 -0.010 0.000 0.258 57 Q C -0.955 174.986 176.000 -0.099 0.000 0.957 57 Q CA -0.058 55.679 55.803 -0.110 0.000 0.919 57 Q CB 0.907 29.615 28.738 -0.049 0.000 1.185 57 Q HN 0.545 nan 8.270 nan 0.000 0.408 58 Q N 3.069 122.889 119.800 0.034 0.000 2.353 58 Q HA 0.574 4.909 4.340 -0.010 0.000 0.268 58 Q C -1.289 174.865 176.000 0.257 0.000 1.045 58 Q CA -0.856 55.070 55.803 0.204 0.000 0.811 58 Q CB 2.201 31.187 28.738 0.413 0.000 1.305 58 Q HN 0.436 nan 8.270 nan 0.000 0.447 59 R N 1.382 122.056 120.500 0.290 0.000 2.686 59 R HA 0.687 5.021 4.340 -0.010 0.000 0.283 59 R C -1.643 174.888 176.300 0.384 0.000 0.978 59 R CA -0.497 55.694 56.100 0.151 0.000 0.897 59 R CB 1.416 31.739 30.300 0.039 0.000 1.192 59 R HN 0.729 nan 8.270 nan 0.000 0.457 60 W N -0.097 121.225 121.300 0.036 0.000 2.989 60 W HA 0.643 5.296 4.660 -0.011 0.000 0.344 60 W C -1.769 174.744 176.519 -0.009 0.000 1.233 60 W CA -1.016 56.350 57.345 0.035 0.000 1.187 60 W CB 1.186 30.712 29.460 0.110 0.000 1.443 60 W HN 0.390 nan 8.180 nan 0.000 0.573 61 K N 1.716 122.203 120.400 0.144 0.000 2.464 61 K HA 0.735 5.049 4.320 -0.010 0.000 0.253 61 K C -1.914 174.689 176.600 0.005 0.000 0.933 61 K CA -0.742 55.531 56.287 -0.023 0.000 0.801 61 K CB 1.879 34.345 32.500 -0.056 0.000 1.271 61 K HN 0.751 nan 8.250 nan 0.000 0.430 62 L N 3.379 124.559 121.223 -0.072 0.000 2.431 62 L HA 0.329 4.663 4.340 -0.010 0.000 0.266 62 L C 0.389 177.192 176.870 -0.112 0.000 0.978 62 L CA -0.957 53.796 54.840 -0.145 0.000 0.822 62 L CB 1.932 43.833 42.059 -0.263 0.000 1.310 62 L HN 0.669 nan 8.230 nan 0.000 0.409 63 N N 0.203 118.845 118.700 -0.097 0.000 2.309 63 N HA -0.148 4.586 4.740 -0.010 0.000 0.182 63 N C 1.788 177.286 175.510 -0.020 0.000 1.018 63 N CA 1.355 54.374 53.050 -0.051 0.000 0.876 63 N CB 0.001 38.470 38.487 -0.031 0.000 0.972 63 N HN 0.702 nan 8.380 nan 0.000 0.434 64 S N 0.169 115.843 115.700 -0.042 0.000 2.400 64 S HA -0.086 4.378 4.470 -0.010 0.000 0.232 64 S C 1.525 176.169 174.600 0.074 0.000 1.025 64 S CA 0.838 59.049 58.200 0.018 0.000 0.993 64 S CB -0.435 62.766 63.200 0.001 0.000 0.808 64 S HN 0.286 nan 8.310 nan 0.000 0.478 65 L N 0.066 121.329 121.223 0.067 0.000 2.653 65 L HA 0.390 4.724 4.340 -0.010 0.000 0.231 65 L C 0.574 177.576 176.870 0.220 0.000 1.153 65 L CA -0.244 54.695 54.840 0.165 0.000 0.933 65 L CB -0.282 41.869 42.059 0.154 0.000 1.175 65 L HN 0.262 nan 8.230 nan 0.000 0.473 66 M N 0.128 119.799 119.600 0.119 0.000 2.241 66 M HA 0.208 4.682 4.480 -0.010 0.000 0.335 66 M C -0.438 176.027 176.300 0.276 0.000 1.122 66 M CA 0.345 55.684 55.300 0.065 0.000 1.164 66 M CB 0.790 33.377 32.600 -0.022 0.000 1.459 66 M HN 0.161 nan 8.290 nan 0.000 0.461 67 W N 0.524 121.860 121.300 0.060 0.000 2.961 67 W HA 0.568 5.222 4.660 -0.010 0.000 0.368 67 W C -2.061 174.570 176.519 0.187 0.000 1.213 67 W CA -1.010 56.400 57.345 0.108 0.000 1.173 67 W CB 0.539 29.985 29.460 -0.023 0.000 1.487 67 W HN 0.433 nan 8.180 nan 0.000 0.585 68 D N 1.469 122.161 120.400 0.486 0.000 2.460 68 D HA 0.426 5.060 4.640 -0.010 0.000 0.232 68 D C -1.582 174.976 176.300 0.431 0.000 1.079 68 D CA -2.498 51.671 54.000 0.281 0.000 0.864 68 D CB 2.036 42.953 40.800 0.196 0.000 1.048 68 D HN -0.020 nan 8.370 nan 0.000 0.523 69 P HA -0.208 nan 4.420 nan 0.000 0.216 69 P C 1.198 178.621 177.300 0.206 0.000 1.154 69 P CA 0.975 64.253 63.100 0.296 0.000 0.865 69 P CB 0.161 31.836 31.700 -0.043 0.000 0.789 70 N N 0.624 119.378 118.700 0.090 0.000 2.144 70 N HA -0.223 4.511 4.740 -0.010 0.000 0.195 70 N C 1.014 176.533 175.510 0.015 0.000 1.006 70 N CA 1.854 54.928 53.050 0.041 0.000 0.880 70 N CB -0.483 38.014 38.487 0.017 0.000 1.018 70 N HN 0.367 nan 8.380 nan 0.000 0.443 71 E N -2.371 117.827 120.200 -0.004 0.000 2.499 71 E HA 0.047 4.391 4.350 -0.010 0.000 0.207 71 E C -0.718 175.550 176.600 -0.554 0.000 1.034 71 E CA -0.274 55.991 56.400 -0.225 0.000 1.098 71 E CB -0.155 29.378 29.700 -0.278 0.000 1.148 71 E HN 0.425 nan 8.360 nan 0.000 0.447 72 Y N -0.078 120.253 120.300 0.051 0.000 2.720 72 Y HA 0.334 4.878 4.550 -0.009 0.000 0.264 72 Y C 1.059 176.962 175.900 0.006 0.000 0.989 72 Y CA -0.454 57.643 58.100 -0.006 0.000 1.100 72 Y CB 1.388 39.809 38.460 -0.065 0.000 1.196 72 Y HN 0.277 nan 8.280 nan 0.000 0.631 73 G N 1.379 110.232 108.800 0.089 0.000 2.225 73 G HA2 -0.438 3.516 3.960 -0.010 0.000 0.267 73 G HA3 -0.438 3.516 3.960 -0.010 0.000 0.267 73 G C 0.477 175.435 174.900 0.095 0.000 1.024 73 G CA 0.823 45.970 45.100 0.078 0.000 0.784 73 G HN 0.760 nan 8.290 nan 0.000 0.507 74 N N -1.984 116.787 118.700 0.118 0.000 2.747 74 N HA -0.179 4.555 4.740 -0.010 0.000 0.249 74 N C 0.372 175.968 175.510 0.142 0.000 1.107 74 N CA 0.840 53.954 53.050 0.107 0.000 0.707 74 N CB -0.962 37.557 38.487 0.054 0.000 1.054 74 N HN 0.758 nan 8.380 nan 0.000 0.555 75 I N 0.280 120.986 120.570 0.227 0.000 2.496 75 I HA 0.050 4.215 4.170 -0.010 0.000 0.285 75 I C 1.826 178.210 176.117 0.446 0.000 1.080 75 I CA 0.459 61.923 61.300 0.274 0.000 1.404 75 I CB 1.047 39.167 38.000 0.201 0.000 1.403 75 I HN 0.288 nan 8.210 nan 0.000 0.539 76 T N -0.148 114.609 114.554 0.339 0.000 2.990 76 T HA 0.241 4.585 4.350 -0.010 0.000 0.249 76 T C -0.145 174.800 174.700 0.409 0.000 1.039 76 T CA -0.099 62.157 62.100 0.258 0.000 1.036 76 T CB -0.098 68.824 68.868 0.089 0.000 0.994 76 T HN 0.735 nan 8.240 nan 0.000 0.489 77 D N 0.640 121.321 120.400 0.469 0.000 2.692 77 D HA 0.550 5.184 4.640 -0.010 0.000 0.290 77 D C -1.182 175.323 176.300 0.342 0.000 1.281 77 D CA -1.123 53.089 54.000 0.353 0.000 0.804 77 D CB 0.602 41.467 40.800 0.110 0.000 1.331 77 D HN 0.283 nan 8.370 nan 0.000 0.432 78 F N -3.083 116.960 119.950 0.156 0.000 2.665 78 F HA 0.744 5.264 4.527 -0.011 0.000 0.308 78 F C -0.979 174.855 175.800 0.056 0.000 1.112 78 F CA -1.286 56.749 58.000 0.058 0.000 0.972 78 F CB 1.201 40.183 39.000 -0.029 0.000 1.295 78 F HN 0.190 nan 8.300 nan 0.000 0.440 79 R N 1.187 121.839 120.500 0.254 0.000 2.490 79 R HA 0.697 5.031 4.340 -0.010 0.000 0.280 79 R C -0.309 176.182 176.300 0.318 0.000 1.077 79 R CA -0.037 56.173 56.100 0.184 0.000 1.065 79 R CB 1.130 31.502 30.300 0.120 0.000 1.003 79 R HN 0.912 nan 8.270 nan 0.000 0.470 80 T N 0.055 114.748 114.554 0.231 0.000 2.853 80 T HA 0.289 4.633 4.350 -0.010 0.000 0.311 80 T C -0.895 173.856 174.700 0.086 0.000 1.307 80 T CA -0.570 61.675 62.100 0.242 0.000 1.019 80 T CB 1.218 70.376 68.868 0.484 0.000 1.264 80 T HN 0.456 nan 8.240 nan 0.000 0.497 81 S N 1.199 116.921 115.700 0.036 0.000 2.562 81 S HA 0.434 4.898 4.470 -0.010 0.000 0.281 81 S C 1.617 176.154 174.600 -0.106 0.000 1.333 81 S CA 0.218 58.400 58.200 -0.030 0.000 1.052 81 S CB 0.386 63.563 63.200 -0.038 0.000 0.884 81 S HN 0.873 nan 8.310 nan 0.000 0.506 82 A N 4.532 127.240 122.820 -0.186 0.000 2.019 82 A HA 0.078 4.392 4.320 -0.010 0.000 0.219 82 A C 2.266 179.727 177.584 -0.205 0.000 1.164 82 A CA 1.705 53.540 52.037 -0.336 0.000 0.644 82 A CB -1.072 17.555 19.000 -0.621 0.000 0.805 82 A HN 1.114 nan 8.150 nan 0.000 0.449 83 A N -0.028 122.709 122.820 -0.139 0.000 2.015 83 A HA -0.112 4.202 4.320 -0.010 0.000 0.219 83 A C 1.472 178.976 177.584 -0.133 0.000 1.163 83 A CA 1.596 53.567 52.037 -0.111 0.000 0.646 83 A CB -0.354 18.600 19.000 -0.077 0.000 0.806 83 A HN 0.428 nan 8.150 nan 0.000 0.448 84 D N -0.358 119.930 120.400 -0.187 0.000 2.363 84 D HA 0.134 4.768 4.640 -0.010 0.000 0.220 84 D C 0.751 176.821 176.300 -0.384 0.000 0.994 84 D CA 0.659 54.452 54.000 -0.344 0.000 0.890 84 D CB -0.057 40.454 40.800 -0.482 0.000 0.906 84 D HN 0.738 nan 8.370 nan 0.000 0.530 85 I N -4.826 115.650 120.570 -0.157 0.000 3.042 85 I HA 0.490 4.654 4.170 -0.010 0.000 0.310 85 I C -0.869 175.338 176.117 0.150 0.000 1.117 85 I CA -1.550 59.769 61.300 0.032 0.000 1.003 85 I CB 1.808 39.883 38.000 0.125 0.000 1.228 85 I HN -0.255 nan 8.210 nan 0.000 0.443 86 W N 4.037 125.427 121.300 0.150 0.000 2.251 86 W HA 0.498 5.156 4.660 -0.004 0.000 0.327 86 W C -0.182 176.412 176.519 0.126 0.000 1.361 86 W CA 0.687 58.130 57.345 0.164 0.000 1.234 86 W CB 0.876 30.543 29.460 0.344 0.000 1.212 86 W HN 0.770 nan 8.180 nan 0.000 0.557 87 T N 4.786 118.833 114.554 -0.845 0.000 2.916 87 T HA 0.622 4.966 4.350 -0.010 0.000 0.292 87 T C -2.677 170.933 174.700 -1.816 0.000 1.055 87 T CA -2.237 59.242 62.100 -1.035 0.000 1.009 87 T CB 1.843 70.438 68.868 -0.456 0.000 1.118 87 T HN 0.308 nan 8.240 nan 0.000 0.497 88 P HA 0.275 nan 4.420 nan 0.000 0.282 88 P C -0.513 176.571 177.300 -0.361 0.000 1.249 88 P CA -0.299 62.264 63.100 -0.894 0.000 0.806 88 P CB 0.666 32.065 31.700 -0.501 0.000 0.984 89 D N 2.729 123.066 120.400 -0.106 0.000 3.085 89 D HA 0.048 4.682 4.640 -0.010 0.000 0.243 89 D C 0.067 176.453 176.300 0.142 0.000 1.232 89 D CA -0.291 53.731 54.000 0.037 0.000 0.913 89 D CB -0.541 40.339 40.800 0.133 0.000 1.108 89 D HN 0.074 nan 8.370 nan 0.000 0.468 90 I N 1.582 122.223 120.570 0.119 0.000 2.505 90 I HA 0.090 4.254 4.170 -0.010 0.000 0.287 90 I C 0.504 176.788 176.117 0.279 0.000 1.104 90 I CA 0.216 61.645 61.300 0.216 0.000 1.387 90 I CB 0.087 38.201 38.000 0.190 0.000 1.404 90 I HN 0.026 nan 8.210 nan 0.000 0.528 91 T N 5.262 120.015 114.554 0.333 0.000 2.893 91 T HA 0.654 4.998 4.350 -0.010 0.000 0.291 91 T C 0.082 174.936 174.700 0.258 0.000 1.028 91 T CA -0.628 61.645 62.100 0.290 0.000 0.995 91 T CB 2.087 71.121 68.868 0.278 0.000 1.051 91 T HN 0.658 nan 8.240 nan 0.000 0.470 92 A N 1.324 124.198 122.820 0.090 0.000 2.363 92 A HA 0.427 4.741 4.320 -0.010 0.000 0.270 92 A C 0.479 178.049 177.584 -0.024 0.000 1.121 92 A CA -0.346 51.514 52.037 -0.295 0.000 0.800 92 A CB -0.048 18.724 19.000 -0.379 0.000 1.052 92 A HN 1.010 nan 8.150 nan 0.000 0.493 93 Y N 2.625 122.838 120.300 -0.145 0.000 2.286 93 Y HA -0.074 4.471 4.550 -0.008 0.000 0.293 93 Y C 2.001 177.941 175.900 0.067 0.000 1.124 93 Y CA 2.204 60.334 58.100 0.051 0.000 1.178 93 Y CB 0.246 38.711 38.460 0.009 0.000 1.010 93 Y HN 0.606 nan 8.280 nan 0.000 0.536 94 S N -0.270 115.466 115.700 0.061 0.000 2.562 94 S HA 0.237 4.701 4.470 -0.010 0.000 0.246 94 S C 0.167 174.814 174.600 0.079 0.000 1.056 94 S CA -0.220 58.013 58.200 0.055 0.000 1.042 94 S CB -0.858 62.452 63.200 0.184 0.000 0.822 94 S HN 0.331 nan 8.310 nan 0.000 0.465 95 S N 1.416 117.134 115.700 0.029 0.000 2.549 95 S HA 0.252 4.716 4.470 -0.010 0.000 0.283 95 S C 1.032 175.643 174.600 0.018 0.000 1.320 95 S CA 0.173 58.406 58.200 0.056 0.000 1.058 95 S CB 0.837 64.054 63.200 0.027 0.000 0.882 95 S HN 0.554 nan 8.310 nan 0.000 0.498 96 T N 0.100 114.674 114.554 0.032 0.000 3.040 96 T HA 0.339 4.683 4.350 -0.010 0.000 0.250 96 T C 0.457 175.155 174.700 -0.004 0.000 1.058 96 T CA -0.470 61.631 62.100 0.002 0.000 0.988 96 T CB -0.205 68.661 68.868 -0.003 0.000 0.993 96 T HN 0.730 nan 8.240 nan 0.000 0.519 97 R N 0.840 121.345 120.500 0.008 0.000 2.739 97 R HA 0.550 4.884 4.340 -0.010 0.000 0.271 97 R C -3.242 173.058 176.300 -0.001 0.000 1.010 97 R CA -2.176 53.924 56.100 0.000 0.000 0.897 97 R CB 0.610 30.918 30.300 0.012 0.000 1.236 97 R HN 0.022 nan 8.270 nan 0.000 0.466 98 P HA 0.036 nan 4.420 nan 0.000 0.268 98 P C -0.351 176.955 177.300 0.009 0.000 1.205 98 P CA -0.394 62.695 63.100 -0.018 0.000 0.771 98 P CB 0.503 32.186 31.700 -0.028 0.000 0.858 99 V N 3.862 123.789 119.914 0.021 0.000 2.599 99 V HA -0.070 4.044 4.120 -0.010 0.000 0.300 99 V C 0.699 176.801 176.094 0.014 0.000 1.034 99 V CA 0.592 62.918 62.300 0.043 0.000 1.115 99 V CB -0.127 31.740 31.823 0.073 0.000 0.934 99 V HN 0.501 nan 8.190 nan 0.000 0.485 100 Q N 3.733 123.536 119.800 0.005 0.000 2.331 100 Q HA 0.392 4.726 4.340 -0.010 0.000 0.257 100 Q C -0.714 175.265 176.000 -0.034 0.000 0.957 100 Q CA -0.511 55.284 55.803 -0.012 0.000 0.923 100 Q CB 1.834 30.565 28.738 -0.011 0.000 1.212 100 Q HN 0.606 nan 8.270 nan 0.000 0.443 101 V N 5.131 125.028 119.914 -0.028 0.000 2.488 101 V HA 0.046 4.160 4.120 -0.010 0.000 0.277 101 V C 0.828 176.895 176.094 -0.045 0.000 1.046 101 V CA 0.291 62.568 62.300 -0.039 0.000 0.986 101 V CB 0.752 32.568 31.823 -0.011 0.000 0.989 101 V HN 0.790 nan 8.190 nan 0.000 0.475 102 L N 3.992 125.175 121.223 -0.066 0.000 2.766 102 L HA 0.263 4.598 4.340 -0.010 0.000 0.242 102 L C 0.738 177.574 176.870 -0.057 0.000 1.136 102 L CA 0.161 54.966 54.840 -0.059 0.000 0.933 102 L CB 0.400 42.417 42.059 -0.070 0.000 1.241 102 L HN 0.762 nan 8.230 nan 0.000 0.522 103 S N -1.474 114.189 115.700 -0.061 0.000 2.599 103 S HA 0.700 5.164 4.470 -0.010 0.000 0.287 103 S C -2.784 171.806 174.600 -0.017 0.000 1.105 103 S CA -1.443 56.722 58.200 -0.059 0.000 0.899 103 S CB 1.507 64.642 63.200 -0.109 0.000 1.100 103 S HN -0.218 nan 8.310 nan 0.000 0.482 104 P HA 0.088 nan 4.420 nan 0.000 0.264 104 P C -0.647 176.721 177.300 0.113 0.000 1.179 104 P CA 0.103 63.227 63.100 0.040 0.000 0.763 104 P CB 0.162 31.880 31.700 0.030 0.000 0.806 105 Q N 2.607 122.493 119.800 0.143 0.000 3.150 105 Q HA 0.280 4.614 4.340 -0.010 0.000 0.297 105 Q C -0.175 175.930 176.000 0.174 0.000 1.382 105 Q CA 0.131 56.093 55.803 0.264 0.000 1.059 105 Q CB -0.183 28.666 28.738 0.186 0.000 1.559 105 Q HN 0.493 nan 8.270 nan 0.000 0.548 106 I N 0.309 121.025 120.570 0.245 0.000 2.509 106 I HA 0.625 4.790 4.170 -0.010 0.000 0.293 106 I C -0.360 175.861 176.117 0.174 0.000 1.020 106 I CA -0.896 60.478 61.300 0.122 0.000 1.088 106 I CB 2.002 40.057 38.000 0.092 0.000 1.267 106 I HN 0.185 nan 8.210 nan 0.000 0.430 107 A N 5.300 128.134 122.820 0.024 0.000 2.387 107 A HA 0.915 5.229 4.320 -0.010 0.000 0.303 107 A C -1.095 176.470 177.584 -0.031 0.000 1.145 107 A CA -0.619 51.426 52.037 0.014 0.000 0.801 107 A CB 1.839 20.724 19.000 -0.192 0.000 1.342 107 A HN 0.398 nan 8.150 nan 0.000 0.440 108 V N 0.880 120.741 119.914 -0.089 0.000 2.448 108 V HA 0.463 4.577 4.120 -0.010 0.000 0.295 108 V C -0.582 175.345 176.094 -0.278 0.000 1.025 108 V CA -0.512 61.697 62.300 -0.151 0.000 0.859 108 V CB 1.366 33.130 31.823 -0.097 0.000 0.988 108 V HN 0.604 nan 8.190 nan 0.000 0.431 109 V N 4.165 123.807 119.914 -0.453 0.000 2.370 109 V HA 0.454 4.568 4.120 -0.010 0.000 0.283 109 V C 0.399 176.293 176.094 -0.333 0.000 1.023 109 V CA -0.186 61.828 62.300 -0.477 0.000 0.857 109 V CB 1.781 33.217 31.823 -0.646 0.000 0.985 109 V HN 0.957 nan 8.190 nan 0.000 0.443 110 T N 2.784 117.188 114.554 -0.249 0.000 2.929 110 T HA 0.267 4.611 4.350 -0.010 0.000 0.284 110 T C 1.173 175.518 174.700 -0.592 0.000 1.014 110 T CA -0.071 61.875 62.100 -0.256 0.000 1.051 110 T CB 1.072 69.790 68.868 -0.250 0.000 1.028 110 T HN 0.979 nan 8.240 nan 0.000 0.485 111 H N 0.704 119.199 119.070 -0.958 0.000 2.489 111 H HA -0.066 4.484 4.556 -0.010 0.000 0.293 111 H C 1.427 176.202 175.328 -0.922 0.000 1.066 111 H CA 1.693 56.661 56.048 -1.799 0.000 1.305 111 H CB -0.105 28.746 29.762 -1.517 0.000 1.386 111 H HN 0.556 nan 8.280 nan 0.000 0.551 112 D N -0.052 119.663 120.400 -1.141 0.000 2.363 112 D HA 0.025 4.659 4.640 -0.010 0.000 0.226 112 D C 1.668 177.729 176.300 -0.398 0.000 1.020 112 D CA 0.721 54.311 54.000 -0.684 0.000 0.892 112 D CB -0.522 39.926 40.800 -0.586 0.000 0.900 112 D HN 0.688 nan 8.370 nan 0.000 0.531 113 G N 0.195 108.769 108.800 -0.376 0.000 2.175 113 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.244 113 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.244 113 G C 0.294 175.067 174.900 -0.211 0.000 0.982 113 G CA 0.340 45.318 45.100 -0.202 0.000 0.641 113 G HN 0.804 nan 8.290 nan 0.000 0.527 114 S N -0.651 114.883 115.700 -0.277 0.000 2.586 114 S HA 0.796 5.261 4.470 -0.010 0.000 0.274 114 S C -0.003 174.373 174.600 -0.373 0.000 1.281 114 S CA -0.116 57.909 58.200 -0.291 0.000 1.035 114 S CB 2.758 65.806 63.200 -0.255 0.000 0.962 114 S HN 1.162 nan 8.310 nan 0.000 0.512 115 V N 3.089 122.664 119.914 -0.564 0.000 2.823 115 V HA 0.668 4.782 4.120 -0.010 0.000 0.312 115 V C -0.397 175.243 176.094 -0.756 0.000 1.072 115 V CA -0.817 61.036 62.300 -0.746 0.000 0.937 115 V CB 1.809 32.939 31.823 -1.154 0.000 1.013 115 V HN 1.051 nan 8.190 nan 0.000 0.430 116 M N 4.229 123.525 119.600 -0.506 0.000 2.324 116 M HA 0.719 5.193 4.480 -0.010 0.000 0.288 116 M C -2.535 173.739 176.300 -0.044 0.000 1.097 116 M CA -0.409 54.724 55.300 -0.279 0.000 0.928 116 M CB 2.099 34.606 32.600 -0.155 0.000 1.648 116 M HN 0.662 nan 8.290 nan 0.000 0.460 117 F N 6.118 125.998 119.950 -0.117 0.000 2.569 117 F HA 0.677 5.195 4.527 -0.015 0.000 0.312 117 F C -1.540 174.272 175.800 0.019 0.000 1.109 117 F CA -1.246 56.758 58.000 0.006 0.000 0.919 117 F CB 1.622 40.732 39.000 0.183 0.000 1.211 117 F HN 0.515 nan 8.300 nan 0.000 0.446 118 I N 7.304 127.689 120.570 -0.309 0.000 2.926 118 I HA 0.202 4.366 4.170 -0.010 0.000 0.295 118 I C -2.574 173.265 176.117 -0.463 0.000 1.463 118 I CA -1.444 59.670 61.300 -0.310 0.000 0.892 118 I CB 1.015 38.908 38.000 -0.178 0.000 1.874 118 I HN 0.277 nan 8.210 nan 0.000 0.620 119 P HA 0.233 nan 4.420 nan 0.000 0.276 119 P C -0.268 176.885 177.300 -0.245 0.000 1.235 119 P CA 0.054 62.828 63.100 -0.544 0.000 0.772 119 P CB 1.652 32.976 31.700 -0.626 0.000 0.871 120 A N 4.190 126.900 122.820 -0.184 0.000 2.310 120 A HA 0.512 4.826 4.320 -0.010 0.000 0.299 120 A C -0.110 177.350 177.584 -0.207 0.000 1.147 120 A CA -0.334 51.631 52.037 -0.121 0.000 0.818 120 A CB 0.623 19.591 19.000 -0.053 0.000 1.096 120 A HN 0.612 nan 8.150 nan 0.000 0.495 121 Q N 0.159 119.733 119.800 -0.377 0.000 2.377 121 Q HA 0.463 4.797 4.340 -0.010 0.000 0.279 121 Q C -0.965 174.795 176.000 -0.400 0.000 1.049 121 Q CA -0.744 54.821 55.803 -0.396 0.000 0.825 121 Q CB 2.861 31.322 28.738 -0.462 0.000 1.401 121 Q HN 0.788 nan 8.270 nan 0.000 0.404 122 R N 1.758 122.157 120.500 -0.167 0.000 2.338 122 R HA 0.617 4.951 4.340 -0.010 0.000 0.317 122 R C -1.702 174.631 176.300 0.054 0.000 0.968 122 R CA -0.556 55.515 56.100 -0.049 0.000 0.849 122 R CB 0.811 31.103 30.300 -0.013 0.000 1.128 122 R HN 0.555 nan 8.270 nan 0.000 0.448 123 L N 2.888 124.220 121.223 0.182 0.000 2.381 123 L HA 0.464 4.798 4.340 -0.010 0.000 0.274 123 L C -1.256 175.773 176.870 0.265 0.000 0.988 123 L CA -0.014 54.983 54.840 0.261 0.000 0.824 123 L CB 2.455 44.779 42.059 0.443 0.000 1.263 123 L HN 0.580 nan 8.230 nan 0.000 0.410 124 S N 5.303 121.121 115.700 0.195 0.000 2.475 124 S HA 0.706 5.171 4.470 -0.010 0.000 0.281 124 S C -0.699 174.043 174.600 0.236 0.000 1.198 124 S CA -0.314 57.988 58.200 0.169 0.000 1.063 124 S CB 0.195 63.438 63.200 0.072 0.000 0.972 124 S HN 0.505 nan 8.310 nan 0.000 0.486 125 F N 0.411 120.367 119.950 0.009 0.000 2.629 125 F HA 0.691 5.210 4.527 -0.013 0.000 0.316 125 F C -0.681 175.116 175.800 -0.005 0.000 1.081 125 F CA -1.671 56.324 58.000 -0.009 0.000 0.954 125 F CB 0.984 39.969 39.000 -0.025 0.000 1.337 125 F HN 0.257 nan 8.300 nan 0.000 0.474 126 M N 3.250 122.828 119.600 -0.038 0.000 2.307 126 M HA 0.317 4.791 4.480 -0.010 0.000 0.346 126 M C -0.773 175.371 176.300 -0.260 0.000 1.552 126 M CA 0.165 55.392 55.300 -0.121 0.000 1.116 126 M CB 0.295 32.905 32.600 0.017 0.000 1.889 126 M HN 0.720 nan 8.290 nan 0.000 0.460 127 c N 3.958 122.359 118.600 -0.331 0.000 2.947 127 c HA 0.303 4.867 4.570 -0.010 0.000 0.401 127 c C -1.267 172.738 174.090 -0.143 0.000 1.019 127 c CA -1.019 55.140 56.329 -0.283 0.000 1.230 127 c CB 1.269 43.400 42.510 -0.633 0.000 1.644 127 c HN 0.879 nan 8.230 nan 0.000 0.523 128 D N 6.877 127.241 120.400 -0.060 0.000 2.365 128 D HA 0.362 4.996 4.640 -0.010 0.000 0.237 128 D C -1.196 175.082 176.300 -0.036 0.000 1.190 128 D CA -1.803 52.172 54.000 -0.041 0.000 0.867 128 D CB 1.373 42.156 40.800 -0.029 0.000 1.050 128 D HN 0.554 nan 8.370 nan 0.000 0.491 129 P HA 0.032 nan 4.420 nan 0.000 0.256 129 P C -0.299 176.945 177.300 -0.094 0.000 1.335 129 P CA -0.208 62.860 63.100 -0.052 0.000 0.808 129 P CB -0.306 31.405 31.700 0.019 0.000 1.305 130 T N 0.521 115.032 114.554 -0.072 0.000 2.908 130 T HA 0.325 4.669 4.350 -0.010 0.000 0.301 130 T C 1.494 176.136 174.700 -0.096 0.000 1.019 130 T CA 1.120 63.182 62.100 -0.063 0.000 1.152 130 T CB 0.027 68.868 68.868 -0.044 0.000 0.966 130 T HN 0.356 nan 8.240 nan 0.000 0.540 131 G N 1.799 110.553 108.800 -0.078 0.000 2.175 131 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.244 131 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.244 131 G C 0.947 175.779 174.900 -0.114 0.000 0.982 131 G CA 0.113 45.161 45.100 -0.087 0.000 0.641 131 G HN 0.685 nan 8.290 nan 0.000 0.527 132 V N 1.697 121.535 119.914 -0.127 0.000 2.809 132 V HA 0.032 4.146 4.120 -0.010 0.000 0.256 132 V C 1.974 178.074 176.094 0.009 0.000 1.080 132 V CA 2.500 64.727 62.300 -0.122 0.000 1.102 132 V CB -0.073 31.693 31.823 -0.094 0.000 0.705 132 V HN 0.649 nan 8.190 nan 0.000 0.475 133 D N -0.079 120.330 120.400 0.015 0.000 2.434 133 D HA 0.085 4.719 4.640 -0.010 0.000 0.232 133 D C 0.469 176.770 176.300 0.003 0.000 1.166 133 D CA 0.526 54.541 54.000 0.026 0.000 0.830 133 D CB -0.032 40.787 40.800 0.031 0.000 0.960 133 D HN 0.559 nan 8.370 nan 0.000 0.497 134 S N -1.543 114.149 115.700 -0.014 0.000 2.671 134 S HA 0.321 4.785 4.470 -0.010 0.000 0.299 134 S C 0.873 175.462 174.600 -0.019 0.000 1.116 134 S CA -0.803 57.386 58.200 -0.018 0.000 0.912 134 S CB 2.417 65.600 63.200 -0.029 0.000 1.130 134 S HN -0.066 nan 8.310 nan 0.000 0.501 135 E N 0.580 120.770 120.200 -0.016 0.000 2.118 135 E HA -0.190 4.154 4.350 -0.010 0.000 0.195 135 E C 1.254 177.840 176.600 -0.023 0.000 0.992 135 E CA 1.641 58.033 56.400 -0.014 0.000 0.804 135 E CB -0.151 29.542 29.700 -0.011 0.000 0.741 135 E HN 0.700 nan 8.360 nan 0.000 0.458 136 E N -0.206 119.974 120.200 -0.033 0.000 2.274 136 E HA 0.035 4.379 4.350 -0.010 0.000 0.194 136 E C 0.909 177.467 176.600 -0.069 0.000 0.996 136 E CA 0.648 57.022 56.400 -0.043 0.000 0.840 136 E CB -0.112 29.562 29.700 -0.043 0.000 0.772 136 E HN 0.334 nan 8.360 nan 0.000 0.491 137 G N 0.110 108.856 108.800 -0.090 0.000 2.752 137 G HA2 -0.040 3.915 3.960 -0.010 0.000 0.234 137 G HA3 -0.040 3.915 3.960 -0.010 0.000 0.234 137 G C -0.208 174.543 174.900 -0.248 0.000 1.367 137 G CA -0.492 44.508 45.100 -0.168 0.000 0.879 137 G HN 0.587 nan 8.290 nan 0.000 0.563 138 A N -1.087 121.446 122.820 -0.479 0.000 2.356 138 A HA 0.928 5.243 4.320 -0.010 0.000 0.323 138 A C 0.119 177.454 177.584 -0.416 0.000 1.119 138 A CA 0.544 52.289 52.037 -0.487 0.000 0.790 138 A CB 1.819 20.420 19.000 -0.665 0.000 1.273 138 A HN 1.564 nan 8.150 nan 0.000 0.452 139 T N 0.854 115.314 114.554 -0.158 0.000 2.824 139 T HA 0.565 4.909 4.350 -0.010 0.000 0.282 139 T C -0.730 174.029 174.700 0.098 0.000 0.993 139 T CA -0.190 61.915 62.100 0.008 0.000 0.967 139 T CB 0.682 69.554 68.868 0.006 0.000 0.960 139 T HN 0.752 nan 8.240 nan 0.000 0.441 140 c N 2.078 120.818 118.600 0.233 0.000 2.971 140 c HA 1.013 5.577 4.570 -0.010 0.000 0.310 140 c C -0.045 174.190 174.090 0.242 0.000 1.285 140 c CA -0.676 55.813 56.329 0.267 0.000 1.593 140 c CB 1.425 44.166 42.510 0.386 0.000 2.076 140 c HN 1.077 nan 8.230 nan 0.000 0.472 141 A N 0.389 123.351 122.820 0.237 0.000 2.515 141 A HA 0.922 5.236 4.320 -0.010 0.000 0.296 141 A C -1.541 176.075 177.584 0.052 0.000 1.094 141 A CA -0.510 51.584 52.037 0.095 0.000 0.718 141 A CB 1.689 20.718 19.000 0.048 0.000 1.307 141 A HN 1.501 nan 8.150 nan 0.000 0.408 142 V N 2.225 122.043 119.914 -0.161 0.000 2.697 142 V HA 0.539 4.653 4.120 -0.010 0.000 0.300 142 V C -1.071 174.820 176.094 -0.338 0.000 1.115 142 V CA -0.643 61.471 62.300 -0.310 0.000 0.912 142 V CB 1.868 33.242 31.823 -0.748 0.000 1.024 142 V HN 1.122 nan 8.190 nan 0.000 0.431 143 K N 5.181 125.417 120.400 -0.274 0.000 2.118 143 K HA 0.746 5.060 4.320 -0.010 0.000 0.254 143 K C -1.609 174.812 176.600 -0.299 0.000 0.961 143 K CA -0.538 55.657 56.287 -0.152 0.000 0.876 143 K CB 2.019 34.485 32.500 -0.057 0.000 1.077 143 K HN 0.423 nan 8.250 nan 0.000 0.440 144 F N -0.034 119.952 119.950 0.060 0.000 2.518 144 F HA 0.579 5.098 4.527 -0.013 0.000 0.323 144 F C 0.302 176.202 175.800 0.167 0.000 1.129 144 F CA -0.425 57.664 58.000 0.148 0.000 0.920 144 F CB 2.802 41.940 39.000 0.230 0.000 1.160 144 F HN 0.884 nan 8.300 nan 0.000 0.440 145 G N 0.367 109.369 108.800 0.336 0.000 2.623 145 G HA2 0.413 4.367 3.960 -0.010 0.000 0.290 145 G HA3 0.413 4.367 3.960 -0.010 0.000 0.290 145 G C -1.583 173.489 174.900 0.287 0.000 1.437 145 G CA -0.950 44.310 45.100 0.266 0.000 0.798 145 G HN 0.572 nan 8.290 nan 0.000 0.488 146 S N 0.052 115.917 115.700 0.274 0.000 2.533 146 S HA 0.056 4.520 4.470 -0.010 0.000 0.282 146 S C 1.090 175.905 174.600 0.358 0.000 1.304 146 S CA -0.208 58.189 58.200 0.328 0.000 1.063 146 S CB 0.170 63.587 63.200 0.362 0.000 0.881 146 S HN 0.585 nan 8.310 nan 0.000 0.493 147 W N 4.754 126.145 121.300 0.151 0.000 2.381 147 W HA -0.077 4.584 4.660 0.002 0.000 0.301 147 W C 1.357 177.930 176.519 0.090 0.000 1.205 147 W CA 1.835 59.218 57.345 0.065 0.000 1.285 147 W CB -0.106 29.363 29.460 0.015 0.000 1.133 147 W HN 0.743 nan 8.180 nan 0.000 0.521 148 V N -3.148 116.910 119.914 0.239 0.000 3.528 148 V HA 0.226 4.340 4.120 -0.010 0.000 0.294 148 V C -0.727 175.346 176.094 -0.034 0.000 1.404 148 V CA -0.084 62.243 62.300 0.046 0.000 1.065 148 V CB -0.979 30.774 31.823 -0.117 0.000 0.904 148 V HN -0.023 nan 8.190 nan 0.000 0.435 149 Y N 2.264 122.704 120.300 0.233 0.000 2.328 149 Y HA 0.699 5.242 4.550 -0.011 0.000 0.337 149 Y C 0.930 176.615 175.900 -0.359 0.000 0.966 149 Y CA -0.521 57.592 58.100 0.022 0.000 1.136 149 Y CB 1.747 40.251 38.460 0.075 0.000 1.170 149 Y HN 0.279 nan 8.280 nan 0.000 0.470 150 S N 0.716 116.107 115.700 -0.515 0.000 2.624 150 S HA 0.273 4.737 4.470 -0.010 0.000 0.263 150 S C 1.583 175.967 174.600 -0.360 0.000 1.287 150 S CA -0.222 57.378 58.200 -0.999 0.000 0.990 150 S CB 1.111 63.949 63.200 -0.604 0.000 0.950 150 S HN 0.939 nan 8.310 nan 0.000 0.561 151 G N -0.124 108.458 108.800 -0.364 0.000 2.549 151 G HA2 -0.162 3.792 3.960 -0.010 0.000 0.222 151 G HA3 -0.162 3.792 3.960 -0.010 0.000 0.222 151 G C 0.760 175.481 174.900 -0.299 0.000 1.100 151 G CA 0.578 45.500 45.100 -0.298 0.000 0.739 151 G HN 0.686 nan 8.290 nan 0.000 0.577 152 F N -0.034 119.856 119.950 -0.100 0.000 2.456 152 F HA 0.191 4.712 4.527 -0.011 0.000 0.298 152 F C 2.594 178.368 175.800 -0.043 0.000 1.104 152 F CA 1.069 59.037 58.000 -0.054 0.000 1.435 152 F CB 0.333 39.310 39.000 -0.038 0.000 1.078 152 F HN 0.207 nan 8.300 nan 0.000 0.546 153 E N -0.593 119.676 120.200 0.115 0.000 2.332 153 E HA 0.279 4.623 4.350 -0.010 0.000 0.202 153 E C 0.128 176.692 176.600 -0.060 0.000 0.877 153 E CA 0.268 56.696 56.400 0.047 0.000 0.979 153 E CB 0.908 30.715 29.700 0.178 0.000 0.969 153 E HN 0.127 nan 8.360 nan 0.000 0.495 154 I N 1.587 122.139 120.570 -0.029 0.000 2.478 154 I HA 0.236 4.400 4.170 -0.010 0.000 0.287 154 I C -1.200 174.904 176.117 -0.021 0.000 1.042 154 I CA -0.808 60.475 61.300 -0.028 0.000 1.067 154 I CB 1.888 39.901 38.000 0.022 0.000 1.233 154 I HN -0.073 nan 8.210 nan 0.000 0.431 155 D N 6.635 127.025 120.400 -0.015 0.000 2.198 155 D HA 0.630 5.264 4.640 -0.010 0.000 0.247 155 D C -0.975 175.340 176.300 0.025 0.000 1.010 155 D CA -0.176 53.815 54.000 -0.016 0.000 0.880 155 D CB 1.811 42.592 40.800 -0.032 0.000 1.209 155 D HN 0.281 nan 8.370 nan 0.000 0.451 156 L N 1.939 123.182 121.223 0.033 0.000 2.330 156 L HA 0.583 4.917 4.340 -0.010 0.000 0.271 156 L C 0.118 177.016 176.870 0.048 0.000 1.013 156 L CA -0.887 53.989 54.840 0.060 0.000 0.816 156 L CB 1.852 43.962 42.059 0.086 0.000 1.287 156 L HN 0.356 nan 8.230 nan 0.000 0.435 157 K N 0.486 120.920 120.400 0.056 0.000 2.536 157 K HA 0.673 4.988 4.320 -0.010 0.000 0.269 157 K C -1.322 175.306 176.600 0.048 0.000 0.965 157 K CA -0.523 55.790 56.287 0.044 0.000 0.860 157 K CB 2.556 35.077 32.500 0.034 0.000 1.423 157 K HN 0.678 nan 8.250 nan 0.000 0.438 158 T N -1.293 113.285 114.554 0.040 0.000 2.908 158 T HA 0.339 4.683 4.350 -0.010 0.000 0.290 158 T C -0.083 174.632 174.700 0.025 0.000 1.034 158 T CA -0.719 61.403 62.100 0.037 0.000 1.010 158 T CB 1.534 70.431 68.868 0.049 0.000 1.068 158 T HN 0.514 nan 8.240 nan 0.000 0.481 159 D N 0.345 120.757 120.400 0.019 0.000 2.333 159 D HA 0.167 4.801 4.640 -0.010 0.000 0.208 159 D C 0.634 176.943 176.300 0.015 0.000 0.984 159 D CA 0.838 54.846 54.000 0.013 0.000 0.873 159 D CB 0.734 41.539 40.800 0.008 0.000 0.935 159 D HN 0.697 nan 8.370 nan 0.000 0.521 160 T N -0.243 114.323 114.554 0.020 0.000 2.840 160 T HA 0.144 4.488 4.350 -0.010 0.000 0.317 160 T C -0.983 173.733 174.700 0.027 0.000 1.401 160 T CA -0.673 61.439 62.100 0.020 0.000 1.028 160 T CB 1.758 70.637 68.868 0.018 0.000 1.317 160 T HN -0.157 nan 8.240 nan 0.000 0.495 161 D N 1.378 121.791 120.400 0.022 0.000 2.349 161 D HA 0.093 4.727 4.640 -0.010 0.000 0.214 161 D C 0.132 176.443 176.300 0.019 0.000 1.063 161 D CA 0.107 54.121 54.000 0.023 0.000 0.847 161 D CB 0.310 41.120 40.800 0.017 0.000 0.933 161 D HN 0.303 nan 8.370 nan 0.000 0.513 162 Q N 1.021 120.832 119.800 0.018 0.000 2.278 162 Q HA 0.300 4.634 4.340 -0.010 0.000 0.257 162 Q C -0.148 175.865 176.000 0.020 0.000 0.928 162 Q CA -0.709 55.102 55.803 0.013 0.000 0.932 162 Q CB 2.450 31.194 28.738 0.010 0.000 1.221 162 Q HN 0.016 nan 8.270 nan 0.000 0.434 163 V N 2.656 122.579 119.914 0.014 0.000 2.673 163 V HA -0.076 4.038 4.120 -0.010 0.000 0.303 163 V C 0.645 176.749 176.094 0.017 0.000 1.046 163 V CA -0.007 62.306 62.300 0.023 0.000 1.126 163 V CB 0.642 32.462 31.823 -0.004 0.000 0.934 163 V HN 0.645 nan 8.190 nan 0.000 0.487 164 D N 4.073 124.485 120.400 0.019 0.000 2.358 164 D HA 0.132 4.766 4.640 -0.010 0.000 0.258 164 D C 0.389 176.700 176.300 0.019 0.000 1.223 164 D CA 0.261 54.269 54.000 0.013 0.000 0.886 164 D CB 0.929 41.730 40.800 0.002 0.000 1.120 164 D HN 0.472 nan 8.370 nan 0.000 0.482 165 L N 2.924 124.167 121.223 0.034 0.000 2.857 165 L HA 0.020 4.354 4.340 -0.010 0.000 0.249 165 L C 1.985 178.916 176.870 0.102 0.000 1.172 165 L CA -0.073 54.808 54.840 0.068 0.000 0.980 165 L CB 0.200 42.269 42.059 0.017 0.000 1.299 165 L HN 0.330 nan 8.230 nan 0.000 0.535 166 S N -2.161 113.583 115.700 0.073 0.000 2.522 166 S HA -0.027 4.437 4.470 -0.010 0.000 0.227 166 S C 1.455 176.112 174.600 0.094 0.000 0.986 166 S CA 0.537 58.783 58.200 0.077 0.000 0.929 166 S CB 0.037 63.273 63.200 0.060 0.000 0.769 166 S HN 0.250 nan 8.310 nan 0.000 0.529 167 S N 0.237 115.994 115.700 0.096 0.000 2.568 167 S HA 0.321 4.785 4.470 -0.010 0.000 0.232 167 S C -0.275 174.393 174.600 0.114 0.000 0.975 167 S CA -0.718 57.541 58.200 0.098 0.000 0.949 167 S CB -0.261 62.987 63.200 0.081 0.000 0.829 167 S HN 0.639 nan 8.310 nan 0.000 0.479 168 Y N 2.633 122.966 120.300 0.056 0.000 2.526 168 Y HA 0.143 4.688 4.550 -0.009 0.000 0.330 168 Y C 0.065 176.046 175.900 0.135 0.000 1.156 168 Y CA -0.834 57.316 58.100 0.082 0.000 1.419 168 Y CB 0.132 38.626 38.460 0.057 0.000 1.250 168 Y HN 0.282 nan 8.280 nan 0.000 0.540 169 Y N 6.541 126.475 120.300 -0.610 0.000 2.713 169 Y HA 0.222 4.768 4.550 -0.008 0.000 0.341 169 Y C 0.990 176.818 175.900 -0.119 0.000 1.167 169 Y CA -0.505 57.406 58.100 -0.315 0.000 1.503 169 Y CB 0.394 38.652 38.460 -0.337 0.000 1.199 169 Y HN 0.795 nan 8.280 nan 0.000 0.525 170 A N 3.584 126.244 122.820 -0.266 0.000 2.070 170 A HA -0.113 4.201 4.320 -0.010 0.000 0.220 170 A C 1.767 179.100 177.584 -0.419 0.000 1.159 170 A CA 1.771 53.679 52.037 -0.215 0.000 0.656 170 A CB -0.321 18.616 19.000 -0.105 0.000 0.800 170 A HN 0.630 nan 8.150 nan 0.000 0.453 171 S N -0.327 114.751 115.700 -1.036 0.000 2.588 171 S HA 0.235 4.699 4.470 -0.010 0.000 0.245 171 S C 0.555 174.773 174.600 -0.637 0.000 1.021 171 S CA 0.029 57.770 58.200 -0.766 0.000 1.006 171 S CB -0.115 62.745 63.200 -0.568 0.000 0.830 171 S HN 0.536 nan 8.310 nan 0.000 0.468 172 S N 1.651 117.063 115.700 -0.479 0.000 2.569 172 S HA 0.084 4.548 4.470 -0.010 0.000 0.274 172 S C 1.436 176.027 174.600 -0.016 0.000 1.353 172 S CA -0.123 58.086 58.200 0.014 0.000 1.023 172 S CB 0.420 63.718 63.200 0.164 0.000 0.876 172 S HN 0.204 nan 8.310 nan 0.000 0.540 173 K N 1.486 121.849 120.400 -0.062 0.000 2.283 173 K HA -0.012 4.303 4.320 -0.010 0.000 0.202 173 K C -0.369 175.945 176.600 -0.477 0.000 1.048 173 K CA 1.138 57.211 56.287 -0.355 0.000 0.948 173 K CB -0.250 31.878 32.500 -0.619 0.000 0.742 173 K HN 0.641 nan 8.250 nan 0.000 0.458 174 Y N 0.817 121.233 120.300 0.193 0.000 2.341 174 Y HA 0.246 4.789 4.550 -0.011 0.000 0.338 174 Y C 0.227 176.276 175.900 0.248 0.000 0.965 174 Y CA -1.453 56.792 58.100 0.240 0.000 1.108 174 Y CB 1.325 39.965 38.460 0.300 0.000 1.180 174 Y HN -0.054 nan 8.280 nan 0.000 0.458 175 E N 3.632 124.010 120.200 0.296 0.000 2.283 175 E HA 0.347 4.691 4.350 -0.010 0.000 0.278 175 E C -0.981 175.663 176.600 0.074 0.000 1.027 175 E CA -0.637 55.851 56.400 0.146 0.000 0.843 175 E CB 0.721 30.477 29.700 0.093 0.000 1.062 175 E HN 0.469 nan 8.360 nan 0.000 0.401 176 I N 6.312 126.793 120.570 -0.150 0.000 2.325 176 I HA 0.038 4.202 4.170 -0.010 0.000 0.291 176 I C 0.950 177.027 176.117 -0.066 0.000 1.019 176 I CA -0.062 61.140 61.300 -0.164 0.000 1.302 176 I CB 0.803 38.547 38.000 -0.426 0.000 1.401 176 I HN 0.822 nan 8.210 nan 0.000 0.485 177 L N 4.347 125.570 121.223 -0.000 0.000 2.298 177 L HA 0.094 4.428 4.340 -0.010 0.000 0.209 177 L C 0.682 177.547 176.870 -0.009 0.000 1.084 177 L CA 0.521 55.360 54.840 -0.001 0.000 0.816 177 L CB -0.098 41.966 42.059 0.009 0.000 0.967 177 L HN 0.780 nan 8.230 nan 0.000 0.460 178 S N -0.974 114.723 115.700 -0.004 0.000 2.565 178 S HA 0.786 5.250 4.470 -0.010 0.000 0.269 178 S C -1.041 173.552 174.600 -0.011 0.000 1.153 178 S CA -0.414 57.780 58.200 -0.010 0.000 0.835 178 S CB 2.532 65.731 63.200 -0.001 0.000 1.122 178 S HN 0.078 nan 8.310 nan 0.000 0.462 179 A N 1.502 124.310 122.820 -0.020 0.000 2.497 179 A HA 0.783 5.097 4.320 -0.010 0.000 0.280 179 A C -0.265 177.305 177.584 -0.023 0.000 1.065 179 A CA -0.233 51.788 52.037 -0.028 0.000 0.781 179 A CB 0.824 19.795 19.000 -0.049 0.000 1.289 179 A HN 1.732 nan 8.150 nan 0.000 0.415 180 T N -0.172 114.368 114.554 -0.023 0.000 2.924 180 T HA 0.784 5.128 4.350 -0.010 0.000 0.291 180 T C -0.652 174.034 174.700 -0.024 0.000 1.045 180 T CA -0.651 61.441 62.100 -0.014 0.000 1.015 180 T CB 1.673 70.538 68.868 -0.005 0.000 1.103 180 T HN 1.009 nan 8.240 nan 0.000 0.496 181 Q N 0.545 120.346 119.800 0.002 0.000 2.292 181 Q HA 0.631 4.966 4.340 -0.010 0.000 0.270 181 Q C -1.602 174.421 176.000 0.038 0.000 1.024 181 Q CA -0.894 54.921 55.803 0.020 0.000 0.768 181 Q CB 1.899 30.687 28.738 0.084 0.000 1.250 181 Q HN 0.646 nan 8.270 nan 0.000 0.447 182 T N 1.897 116.473 114.554 0.036 0.000 2.928 182 T HA 0.364 4.708 4.350 -0.010 0.000 0.296 182 T C -0.774 173.952 174.700 0.042 0.000 1.000 182 T CA -0.745 61.375 62.100 0.033 0.000 0.989 182 T CB 1.657 70.535 68.868 0.016 0.000 1.005 182 T HN 0.602 nan 8.240 nan 0.000 0.442 183 R N 2.560 123.085 120.500 0.042 0.000 2.489 183 R HA 0.256 4.591 4.340 -0.010 0.000 0.287 183 R C -0.406 175.908 176.300 0.024 0.000 1.053 183 R CA 0.309 56.434 56.100 0.042 0.000 1.036 183 R CB 0.424 30.744 30.300 0.033 0.000 0.966 183 R HN 0.652 nan 8.270 nan 0.000 0.432 184 Q N 2.045 121.860 119.800 0.025 0.000 2.495 184 Q HA 0.504 4.838 4.340 -0.010 0.000 0.287 184 Q C -1.478 174.523 176.000 0.002 0.000 1.078 184 Q CA -1.194 54.613 55.803 0.006 0.000 0.793 184 Q CB 2.915 31.652 28.738 -0.001 0.000 1.459 184 Q HN 0.355 nan 8.270 nan 0.000 0.422 185 V N 1.093 120.995 119.914 -0.021 0.000 2.483 185 V HA 0.460 4.574 4.120 -0.010 0.000 0.297 185 V C -0.827 175.223 176.094 -0.072 0.000 1.027 185 V CA -0.644 61.629 62.300 -0.045 0.000 0.855 185 V CB 1.621 33.402 31.823 -0.069 0.000 0.995 185 V HN 0.692 nan 8.190 nan 0.000 0.424 186 Q N 1.867 121.615 119.800 -0.086 0.000 2.495 186 Q HA 0.577 4.911 4.340 -0.010 0.000 0.287 186 Q C -1.380 174.429 176.000 -0.318 0.000 1.078 186 Q CA -0.765 54.922 55.803 -0.194 0.000 0.793 186 Q CB 2.492 31.071 28.738 -0.264 0.000 1.459 186 Q HN 0.812 nan 8.270 nan 0.000 0.422 187 H N 0.418 119.297 119.070 -0.319 0.000 2.616 187 H HA 0.439 4.989 4.556 -0.010 0.000 0.353 187 H C -1.235 173.731 175.328 -0.603 0.000 1.170 187 H CA -0.221 55.695 56.048 -0.219 0.000 1.212 187 H CB 1.175 30.883 29.762 -0.090 0.000 1.653 187 H HN 0.557 nan 8.280 nan 0.000 0.537 188 Y N -0.835 119.514 120.300 0.081 0.000 2.524 188 Y HA 0.068 4.613 4.550 -0.008 0.000 0.347 188 Y C 1.424 177.316 175.900 -0.014 0.000 1.005 188 Y CA -0.673 57.399 58.100 -0.046 0.000 1.025 188 Y CB 1.952 40.269 38.460 -0.238 0.000 1.275 188 Y HN 0.535 nan 8.280 nan 0.000 0.460 189 S N -0.049 115.714 115.700 0.106 0.000 2.400 189 S HA -0.230 4.234 4.470 -0.010 0.000 0.232 189 S C 1.962 176.593 174.600 0.051 0.000 1.025 189 S CA 1.671 59.905 58.200 0.058 0.000 0.993 189 S CB -0.543 62.683 63.200 0.043 0.000 0.808 189 S HN 0.918 nan 8.310 nan 0.000 0.478 190 C N 0.215 119.538 119.300 0.038 0.000 2.419 190 C HA 0.168 4.622 4.460 -0.010 0.000 0.281 190 C C 1.061 176.082 174.990 0.051 0.000 1.336 190 C CA -1.357 57.670 59.018 0.016 0.000 1.770 190 C CB -1.754 25.958 27.740 -0.047 0.000 1.929 190 C HN 0.502 nan 8.230 nan 0.000 0.509 191 C N 0.248 119.607 119.300 0.098 0.000 2.608 191 C HA 0.469 4.923 4.460 -0.010 0.000 0.325 191 C C -1.315 173.803 174.990 0.213 0.000 1.147 191 C CA -0.568 58.546 59.018 0.160 0.000 1.359 191 C CB 1.445 29.326 27.740 0.236 0.000 1.912 191 C HN 0.205 nan 8.230 nan 0.000 0.466 192 P HA -0.093 nan 4.420 nan 0.000 0.217 192 P C 0.331 177.841 177.300 0.350 0.000 1.150 192 P CA 1.371 64.587 63.100 0.194 0.000 0.832 192 P CB 0.037 31.810 31.700 0.121 0.000 0.787 193 E N 1.439 121.856 120.200 0.363 0.000 2.354 193 E HA 0.190 4.534 4.350 -0.010 0.000 0.269 193 E C -2.397 174.424 176.600 0.368 0.000 1.036 193 E CA -2.601 54.065 56.400 0.443 0.000 0.876 193 E CB -0.424 29.547 29.700 0.452 0.000 1.009 193 E HN 0.198 nan 8.360 nan 0.000 0.416 194 P HA 0.163 nan 4.420 nan 0.000 0.278 194 P C -1.184 176.100 177.300 -0.025 0.000 1.238 194 P CA -0.194 62.772 63.100 -0.223 0.000 0.794 194 P CB 0.328 31.762 31.700 -0.444 0.000 0.955 195 Y N 1.131 121.409 120.300 -0.036 0.000 2.377 195 Y HA 0.347 4.891 4.550 -0.010 0.000 0.339 195 Y C 0.703 176.611 175.900 0.013 0.000 1.011 195 Y CA -1.180 56.928 58.100 0.014 0.000 1.093 195 Y CB 1.552 40.000 38.460 -0.021 0.000 1.201 195 Y HN 0.121 nan 8.280 nan 0.000 0.455 196 I N 3.155 123.775 120.570 0.083 0.000 2.396 196 I HA 0.218 4.382 4.170 -0.010 0.000 0.292 196 I C -0.402 175.784 176.117 0.114 0.000 0.999 196 I CA -0.712 60.624 61.300 0.061 0.000 1.310 196 I CB 0.824 38.833 38.000 0.015 0.000 1.404 196 I HN 0.691 nan 8.210 nan 0.000 0.496 197 D N 4.381 124.842 120.400 0.103 0.000 2.490 197 D HA 0.592 5.226 4.640 -0.010 0.000 0.232 197 D C -1.169 175.207 176.300 0.126 0.000 1.053 197 D CA -0.662 53.415 54.000 0.128 0.000 0.914 197 D CB 2.105 42.963 40.800 0.097 0.000 1.431 197 D HN 0.131 nan 8.370 nan 0.000 0.483 198 V N 1.376 121.403 119.914 0.189 0.000 2.384 198 V HA 0.400 4.514 4.120 -0.010 0.000 0.287 198 V C -0.536 175.663 176.094 0.175 0.000 1.020 198 V CA -0.819 61.590 62.300 0.182 0.000 0.850 198 V CB 1.002 32.973 31.823 0.246 0.000 0.987 198 V HN 0.627 nan 8.190 nan 0.000 0.436 199 N N 4.133 122.882 118.700 0.081 0.000 2.422 199 N HA 0.429 5.163 4.740 -0.010 0.000 0.266 199 N C -1.019 174.476 175.510 -0.026 0.000 1.007 199 N CA -0.420 52.645 53.050 0.024 0.000 0.941 199 N CB 1.433 39.921 38.487 0.001 0.000 1.115 199 N HN 0.552 nan 8.380 nan 0.000 0.492 200 L N 5.290 126.461 121.223 -0.087 0.000 2.262 200 L HA 0.543 4.877 4.340 -0.010 0.000 0.288 200 L C -1.375 175.418 176.870 -0.129 0.000 1.035 200 L CA -0.598 54.133 54.840 -0.183 0.000 0.820 200 L CB 0.926 42.754 42.059 -0.385 0.000 1.204 200 L HN 0.288 nan 8.230 nan 0.000 0.424 201 V N 5.913 125.783 119.914 -0.073 0.000 2.417 201 V HA 0.646 4.760 4.120 -0.010 0.000 0.291 201 V C -0.487 175.607 176.094 0.000 0.000 1.024 201 V CA -0.638 61.652 62.300 -0.017 0.000 0.861 201 V CB 1.838 33.661 31.823 0.000 0.000 0.985 201 V HN 0.496 nan 8.190 nan 0.000 0.436 202 V N 4.521 124.471 119.914 0.061 0.000 2.623 202 V HA 0.485 4.599 4.120 -0.010 0.000 0.304 202 V C -0.298 175.930 176.094 0.223 0.000 1.054 202 V CA -0.936 61.426 62.300 0.103 0.000 0.882 202 V CB 1.937 33.806 31.823 0.076 0.000 1.002 202 V HN 0.870 nan 8.190 nan 0.000 0.424 203 K N 4.952 125.451 120.400 0.165 0.000 2.159 203 K HA 0.809 5.123 4.320 -0.010 0.000 0.266 203 K C -1.273 175.458 176.600 0.218 0.000 0.975 203 K CA -0.430 55.940 56.287 0.138 0.000 0.865 203 K CB 1.350 33.867 32.500 0.029 0.000 1.087 203 K HN 0.637 nan 8.250 nan 0.000 0.446 204 F N 0.930 120.874 119.950 -0.010 0.000 2.668 204 F HA 0.615 5.137 4.527 -0.008 0.000 0.309 204 F C -1.233 174.597 175.800 0.051 0.000 1.117 204 F CA -1.191 56.816 58.000 0.011 0.000 0.951 204 F CB 1.144 40.147 39.000 0.006 0.000 1.323 204 F HN 0.581 nan 8.300 nan 0.000 0.451 205 R N 0.126 120.752 120.500 0.210 0.000 2.752 205 R HA 0.506 4.840 4.340 -0.010 0.000 0.271 205 R C -1.770 174.730 176.300 0.335 0.000 1.026 205 R CA -1.072 55.122 56.100 0.156 0.000 0.901 205 R CB 1.696 32.019 30.300 0.039 0.000 1.243 205 R HN 0.768 nan 8.270 nan 0.000 0.463 206 E N 1.483 121.837 120.200 0.257 0.000 2.384 206 E HA 0.065 4.409 4.350 -0.010 0.000 0.266 206 E C -0.448 176.186 176.600 0.056 0.000 1.012 206 E CA -0.306 56.172 56.400 0.131 0.000 0.901 206 E CB 0.975 30.716 29.700 0.069 0.000 0.967 206 E HN 0.267 nan 8.360 nan 0.000 0.435 207 R N 2.933 123.432 120.500 -0.002 0.000 2.643 207 R HA 0.052 4.386 4.340 -0.010 0.000 0.270 207 R C 0.021 176.317 176.300 -0.007 0.000 1.061 207 R CA -0.125 55.978 56.100 0.004 0.000 1.107 207 R CB 0.448 30.738 30.300 -0.017 0.000 0.999 207 R HN 0.542 nan 8.270 nan 0.000 0.460 208 R N 0.000 120.500 120.500 0.000 0.000 2.786 208 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 208 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 208 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535